[Wien] WIEN2k_Error in LAPW2

[Peter Blaha]

Dear Dr. Abel Fenta,

Something is wrong with your structure files.
In Graph_S7_2.0c_00_H2O_OuHB_000.struct, hydrogen is located between
C-C bond of graphene.
In Graph_S7_2.0c_00_H2O_OdHB_000.struct, oxygen is located in-plane of 
graphene.
RMT should be too small. The structures violates van der Waals radii as 
well.

I just quickly checked by vesta as attached.
You should also check your data by vesta or xcrysden before launching
the calculation.

Best regards,

Nanotube Research Center, AIST, Japan
M. Koshino
m-koshino at aist.go.jp
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